2-chloro-2-(4-nitrophenyl)-1-(8-nitroquinolin-2-yl)ethanone

C17H10ClN3O5 — CID 101401791

IUPAC2-chloro-2-(4-nitrophenyl)-1-(8-nitroquinolin-2-yl)ethanone
SMILESO=C(c1ccc2cccc([N+](=O)[O-])c2n1)C(Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H10ClN3O5/c18-15(10-4-7-12(8-5-10)20(23)24)17(22)13-9-6-11-2-1-3-14(21(25)26)16(11)19-13/h1-9,15H
InChIKeyUZZXRCZRSQRBMR-UHFFFAOYSA-N
MW371.74 g/mol
LogP4.21
Rot. Bonds5

About 2-chloro-2-(4-nitrophenyl)-1-(8-nitroquinolin-2-yl)ethanone

2-chloro-2-(4-nitrophenyl)-1-(8-nitroquinolin-2-yl)ethanone (PubChem CID 101401791) has the molecular formula C17H10ClN3O5 and a molecular weight of 371.74 g/mol. Its IUPAC name is 2-chloro-2-(4-nitrophenyl)-1-(8-nitroquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-chloro-2-(4-nitrophenyl)-1-(8-nitroquinolin-2-yl)ethanone
PubChem CID101401791
Molecular FormulaC17H10ClN3O5
Molecular Weight371.74 g/mol
Exact Mass371.03
IUPAC Name2-chloro-2-(4-nitrophenyl)-1-(8-nitroquinolin-2-yl)ethanone
SMILESO=C(c1ccc2cccc([N+](=O)[O-])c2n1)C(Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H10ClN3O5/c18-15(10-4-7-12(8-5-10)20(23)24)17(22)13-9-6-11-2-1-3-14(21(25)26)16(11)19-13/h1-9,15H
InChIKeyUZZXRCZRSQRBMR-UHFFFAOYSA-N
XLogP4.21
TPSA116.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.74
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-8-nitroquinoline-2-carboxamide
CID 70694486
2-chloro-2-(4-nitrophenyl)-1-phenylethanone
CID 12546973
1-chloro-1-(4-nitrophenyl)propan-2-one
CID 13381943
2,2-dichloro-1-(4-nitrophenyl)ethanone
CID 11148999
2-chloro-2-(4-fluorophenyl)-1-(3-nitrophenyl)ethanone
CID 81242654
2,2-bis(4-nitrophenyl)acetic acid
CID 12768595
2-(2-methyl-8-nitroquinolin-3-yl)acetic acid
CID 164563339
N-(2,6-dinitrophenyl)-4-nitrobenzamide
CID 3089919
(2R)-2-(4-nitrophenyl)-2-sulfoacetic acid
CID 88716025
2-chloro-3-methyl-8-nitroquinoline
CID 86241531
bis(4-nitrophenyl)methanol
CID 12768612
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)propan-2-yl]acetamide
CID 136985356

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(4-nitrophenyl)-1-(8-nitroquinolin-2-yl)ethanone?
The IUPAC name of 2-chloro-2-(4-nitrophenyl)-1-(8-nitroquinolin-2-yl)ethanone (CID 101401791) is 2-chloro-2-(4-nitrophenyl)-1-(8-nitroquinolin-2-yl)ethanone.
What is the SMILES notation for 2-chloro-2-(4-nitrophenyl)-1-(8-nitroquinolin-2-yl)ethanone?
The canonical SMILES for 2-chloro-2-(4-nitrophenyl)-1-(8-nitroquinolin-2-yl)ethanone is O=C(c1ccc2cccc([N+](=O)[O-])c2n1)C(Cl)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-chloro-2-(4-nitrophenyl)-1-(8-nitroquinolin-2-yl)ethanone?
The InChIKey is UZZXRCZRSQRBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClN3O5/c18-15(10-4-7-12(8-5-10)20(23)24)17(22)13-9-6-11-2-1-3-14(21(25)26)16(11)19-13/h1-9,15H.
What are the key properties of 2-chloro-2-(4-nitrophenyl)-1-(8-nitroquinolin-2-yl)ethanone?
2-chloro-2-(4-nitrophenyl)-1-(8-nitroquinolin-2-yl)ethanone has a molecular weight of 371.74 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(4-nitrophenyl)-1-(8-nitroquinolin-2-yl)ethanone is sourced from PubChem (CID 101401791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).